methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate

C13H12ClN3O3 — CID 110861825

IUPACmethyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncn2C)c1
InChIInChI=1S/C13H12ClN3O3/c1-17-7-15-6-11(17)12(18)16-10-5-8(13(19)20-2)3-4-9(10)14/h3-7H,1-2H3,(H,16,18)
InChIKeyRGHFELXSUJXNLI-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.11
Rot. Bonds3

About methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate

methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate (PubChem CID 110861825) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
PubChem CID110861825
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Namemethyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncn2C)c1
InChIInChI=1S/C13H12ClN3O3/c1-17-7-15-6-11(17)12(18)16-10-5-8(13(19)20-2)3-4-9(10)14/h3-7H,1-2H3,(H,16,18)
InChIKeyRGHFELXSUJXNLI-UHFFFAOYSA-N
XLogP2.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 110861901
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 114003854
methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
CID 110861800
methyl 4-chloro-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]benzoate
CID 78839848
N-(3,5-dichloro-2-hydroxyphenyl)-3-methylimidazole-4-carboxamide
CID 107675810
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-chloro-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoate
CID 60630600
methyl 4-chloro-3-[[2-(diethylamino)pyridine-4-carbonyl]amino]benzoate
CID 109174778
N-(3-chloro-4-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110859280
methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
CID 78858549

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate (CID 110861825) is methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cncn2C)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate?
The InChIKey is RGHFELXSUJXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-7-15-6-11(17)12(18)16-10-5-8(13(19)20-2)3-4-9(10)14/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate has a molecular weight of 293.71 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 110861825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).